2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

C21H27F3N6O5S2 — CID 59126654

About 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate

2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126654) has the molecular formula C21H27F3N6O5S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 59126654
• Molecular Formula: C21H27F3N6O5S2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: COCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C(C)C)C(C)CC3)s1
• InChI: InChI=1S/C21H27F3N6O5S2/c1-12(2)30-13(3)5-6-14-9-15(16(10-17(14)30)29-37(32,33)11-21(22,23)24)25-27-20-28-26-18(36-20)19(31)35-8-7-34-4/h9-10,12-13,29H,5-8,11H2,1-4H3/b27-25+
• InChIKey: RBGWBGRHSLOXJO-IMVLJIQESA-N
• XLogP: 4.61
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate (CID 59126654) is 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is COCCOC(=O)c1nnc(/N=N/c2cc3c(cc2NS(=O)(=O)CC(F)(F)F)N(C(C)C)C(C)CC3)s1.

What is the InChIKey of 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is RBGWBGRHSLOXJO-IMVLJIQESA-N. The full InChI is InChI=1S/C21H27F3N6O5S2/c1-12(2)30-13(3)5-6-14-9-15(16(10-17(14)30)29-37(32,33)11-21(22,23)24)25-27-20-28-26-18(36-20)19(31)35-8-7-34-4/h9-10,12-13,29H,5-8,11H2,1-4H3/b27-25+.

What are the key properties of 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate?

2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[[2-methyl-1-propan-2-yl-7-(2,2,2-trifluoroethylsulfonylamino)-3,4-dihydro-2H-quinolin-6-yl]diazenyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).